| General Information | |
|---|---|
| ZINC ID | ZINC000028648941 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(Nc1ccccc1)c1cnc(-c2ccccc2Cl)c(-c2ccccc2Cl)n1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.765 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.965 |
| Activity (Ki) in nM | 758.578 |
| Polar Surface Area (PSA) | 54.88 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06933581 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.25 |
| Xlogp3 | 5.53 |
| Wlogp | 6.18 |
| Mlogp | 3.77 |
| Silicos-it log p | 5.89 |
| Consensus log p | 4.92 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000258 |
| Esol solubility (mol/l) | 0.00000061 |
| Esol class | Poorly sol |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 0.000152 |
| Ali solubility (mol/l) | 0.00000036 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.34 |
| Silicos-it solubility (mg/ml) | 1.93E-08 |
| Silicos-it solubility (mol/l) | 4.58E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.108 |
| Logd | 4.243 |
| Logp | 5.67 |
| F (20%) | 0.848 |
| F (30%) | 0.458 |
| Mdck | - |
| Ppb | 99.83% |
| Vdss | 2.385 |
| Fu | 1.00% |
| Cyp1a2-inh | 0.779 |
| Cyp1a2-sub | 0.127 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.093 |
| T12 | 0.035 |
| H-ht | 0.886 |
| Dili | 0.987 |
| Roa | 0.295 |
| Fdamdd | 0.479 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.532 |
| Respiratory | 0.383 |
| Bcf | 3.421 |
| Igc50 | 5.036 |
| Lc50 | 6.501 |
| Lc50dm | 5.82 |
| Nr-ar | 0.078 |
| Nr-ar-lbd | 0.676 |
| Nr-ahr | 0.964 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.598 |
| Nr-er-lbd | 0.523 |
| Nr-ppar-gamma | 0.927 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.848 |
| Sr-hse | 0.733 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.962 |
| Vol | 410.067 |
| Dense | 1.022 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.417 |
| Synth | 2.047 |
| Fsp3 | 0 |
| Mce-18 | 21 |
| Natural product-likeness | -1.13 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |